Di-(4-chlorobenzyl)azodicarboxylate - ≥98% , CAS No.916320-82-6

CAS: 916320-82-6 Cat. No.: D196201 Molecular Weight: 367.18 EC Number: 693-431-4

GRADE & PURITY ≥98%

Synonyms

BIS(4-CHLOROBENZYL) AZODICARBOXYLATE | Di-p-chlorobenzylazodicarboxylate | 1,2-Bis[(4-chlorophenyl)methyl] 1,2-diazenedicarboxylate | Bis(4-chlorobenzyl)azodicarboxylate | DCAD | (E)-N-({[(4-CHLOROPHENYL)METHOXY]CARBONYL}IMINO)[(4-CHLOROPHENYL)METHOXY]FOR

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BIS(4-CHLOROBENZYL) AZODICARBOXYLATE | Di-p-chlorobenzylazodicarboxylate | 1, 2-Bis[(4-chlorophenyl)methyl] 1, 2-diazenedicarboxylate | Bis(4-chlorobenzyl)azodicarboxylate | DCAD | (E)-N-({[(4-CHLOROPHENYL)METHOXY]CARBONYL}IMINO)[(4-CHLOROPHENYL)METHOXY]FOR

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197835
• Canonical Smiles: C1=CC(=CC=C1COC(=O)N=NC(=O)OCC2=CC=C(C=C2)Cl)Cl
• IUPAC Name: (4-chlorophenyl)methyl (NE)-N-[(4-chlorophenyl)methoxycarbonylimino]carbamate
• InChIKey: UIFGGABIJBWRMG-FMQUCBEESA-N
• INCHI: 1S/C16H12Cl2N2O4/c17-13-5-1-11(2-6-13)9-23-15(21)19-20-16(22)24-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2/b20-19+
• Isomeric SMILES: C1=CC(=CC=C1COC(=O)/N=N/C(=O)OCC2=CC=C(C=C2)Cl)Cl
• WGK Germany: 3
• Molecular Weight: 367.18
• Reaxy-Rn: 10566457
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10566457&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Chlorobenzenes Aryl chlorides Azo compounds Propargyl-type 1,3-dipolar organic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 108-112°C
• Molecular Weight: 367.200 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 366.017 Da
• Monoisotopic Mass: 366.017 Da
• Topological Polar Surface Area: 77.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 405.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1